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PUBCHEM-ZINC03679200

 MMsINC code: MMs03040459
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(C)c1ccc(cc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O)C(C)(C)C
InChI:   InChI=1/C23H26N2O3/c1-23(2,3)13-9-10-19(28-4)16(11-13)21-20-15(12-18(25-21)22(26)27)14-7-5-6-8-17(14)24-20/h5-11,18,21,24-25H,12H2,1-4H3,(H,26,27)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.58577  SlogP: 4.25777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285634  Sterimol/B1: 3.25761  Sterimol/B2: 5.36973  Sterimol/B3: 6.4019
  Sterimol/B4: 7.12907  Sterimol/L: 14.6745 
 
 Surface and Volume Properties
  Accessible surface: 646.533  Positive charged surface: 414.749  Negative charged surface: 225.809  Volume: 370.5
  Hydrophobic surface: 483.918  Hydrophilic surface: 162.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.